5753 -OEChem-10051720393D 55 58 0 1 0 0 0 0 0999 V2000 -0.0648 -1.8752 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.2890 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -0.3792 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -1.9359 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.2021 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0574 0.0513 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2827 1.0773 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9394 -0.2620 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4203 -0.4413 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4346 -1.2594 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 0.5116 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.4916 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9377 2.4513 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 2.2719 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 2.0402 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.8346 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -0.0394 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 2.1379 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -1.6525 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -0.6870 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -0.1597 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.7044 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.8448 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.4147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.4098 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.1720 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.0841 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.1627 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -1.2452 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -2.1086 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.3334 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.3526 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 3.3164 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 2.7219 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 3.2030 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 2.3651 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 2.3738 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 2.5357 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0404 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.7676 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.9830 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.1964 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 2.9971 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -1.6062 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -2.5964 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5606 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 0.0101 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7067 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -2.5241 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -1.8771 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -1.0914 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 1.7691 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -2.1710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -1.1750 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 -1.2875 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > DB04652 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMFXVFTZEKFJBZ-HJTSIMOOSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO > InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 > OMFXVFTZEKFJBZ-HJTSIMOOSA-N > C21H30O4 > 346.4605 > 346.214409448 > 4 > 55 > -8.144476038586246e-08 > 38.834714064835836 > 1 > 2 > 0 > 1 > (1S,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.09 > 2.0225915576666673 > -3.88 > 0 > 0 > 4 > 0 > 18.493017666373014 > 13.864830668890628 > -0.2594843629894031 > 74.6 > 95.99999999999997 > 2 > 1 > 4.60e-02 g/l > biotin > 0 $$$$